O-[3-(5-bromanyl-1,3-thiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-butylbenzenecarbothioate

Systemtic Name: O-[3-(5-bromanyl-1,3-thiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-butylbenzenecarbothioate Openeye Name: O-[3-(5-bromothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-butylbenzenecarbothioate CAS Name: 4-butylbenzenecarbothioic acid O-[3-(5-bromo-2-thiazolyl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: O-[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-butylbenzenecarbothioate Traditional Name: 4-butylthiobenzoic acid O-[3-(5-bromothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C18H22BrN3O2S2 MolecularWeight: 456.42018

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=S)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])C

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=S)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])C

InChI

InChI=1S/C18H22BrN3O2S2/c1-3-4-5-13-6-8-14(9-7-13)17(25)24-16-11-21(2)12-22(16,23)18-20-10-15(19)26-18/h6-10,16H,3-5,11-12H2,1-2H3